ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7559433

Chemical ID:

7559433

Name [?]:

None

SMILES [?]:

CC1=NCCC2=C1[NH2+]c3c2ccc(c3)OC

InChi [?]:

InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,16,12,11,5,4,14,2,13,10,6,9,7,3,8,15/rA:16nCCNCCCCN+CCCCCCOC/rB:s1;d2;s3;s4;s5;s2d6;s7;s8;s6s9;d10;s11;d12;d9s13;s13;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₂O+
All Atoms:	31
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	-27.2398
Area:	380.211
Solvation:	-36.7451
Coulombic:	27.8642

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.92
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value